ArticlePharmacognosy magazine2016
Cocculus hirsutus: Molecular Docking to Identify Suitable Targets for Hepatocellular Carcinoma by In silico Technique.
Article in Pharmacognosy magazine, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers, 1 of them a synthesis that pooled it.
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7 citing papers in PubMed, 1 synthesis or guideline pooled it, 19 citations in OpenAlex.
- A Review of Cytotoxic Plants of the Indian Subcontinent and a Broad-Spectrum Analysis of Their Bioactive Compounds.Molecules (Basel, Switzerland) · 2020Pooled it
- Molecular dynamics and free energy analysis of curcumin binding near the DNA-recognition interface of NF-κB.Scientific reports · 2026Article
- Cyclic Imines and Their Salts as Universal Precursors in the Synthesis of Nitrogen-Containing Alkaloids.International journal of molecular sciences · 2024Review
- Molecular and genetic markers in hepatocellular carcinoma:World journal of gastrointestinal pathophysiology · 2022Article
- Phytochemicals as potential inhibitors for COVID-19 revealed by molecular docking, molecular dynamic simulation and DFT studies.Structural chemistry · 2022Article
- Molecular docking analysis of piperlongumine with different apoptotic proteins involved in Hepatocellular Carcinoma.Bioinformation · 2021Article
- Molecular docking of selected phytoconstituents with signaling molecules of Ultraviolet-B induced oxidative damage.In silico pharmacology · 2017Article
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3 authors at 1 institution in 1 country.
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No grant is acknowledged in the PubMed record.
Abstract
backgroundProtein-ligand interaction plays a major role in identification of the possible mechanism by which a ligand can bind with the target and exerts the pharmacological action.
objectiveThe aim is to identify the best candidate of Cocculus hirsutus which binds with the hepatocellular carcinoma (HCC) targets by docking studies. MATERIALS AND
methodsThe reported phytoconstituents such as coclaurine, hirsutine, cohirsine, cohirsinine, lirioresinol, cohirsitinine, haiderine, jamtinine, isotrilobine, shaheenine, jamtine, and cocsoline present in the plant, C. hirsutus were docked with the HCC targets such as Aurora kinase, c-Kit, fibroblast growth factor, nuclear factor kappa B (NF-kB), B-cell lymphoma-extra large, and vascular endothelial growth factor (VEGF) using in silico technique with the software Grid-Based Ligand Docking with Energies.
resultsHaiderine, shaheenine, and coclaurine had good interaction with Aurora kinase with the glide score and glide energy of - 7.632, -7.620, -7.464; and - 56.536, -55.203, -52,822, respectively. Coclaurine, lirioresinol, and haiderine possess good binding with c-Kit with the glide score and glide energy of - 8.572, -6.640, -6.478; and - 56.527, -57.138, -20,522, respectively. Lirioresinol, hirsutine, and coclaurine exhibit good binding with c-Kit with the glide score and glide energy of - 5.702, -5.694, -5.678; and - 48.666, -35.778, -41,673, respectively. Similarly, coclaurine, haiderine, and hisutine had good interaction with NF-kB. Haiderine, jamtinine, and coclaurine had good binding with VEGF receptors (VEGFR) and coclaurine, lirioresinol, and haiderine exhibit good bonding with VEGFR.
conclusionCoclaurine, haiderine, and lirioresinol exibited good hydrogen bonding interactions and binding energy with the select targets. Hence, these compounds have to be taken up for experimental work against hepatocellular carcinoma. SUMMARY: Compounds of interest showed good interaction and binding with the selected targets. Hence these compounds has to be explored further to study their anticancer potentials. Abbreviations used: HCC: Hepatocellular Carcinoma, Bcl-xL: B-cell lymphoma-extra large, FGF: Fibroblast Growth Factor, VEGF: Vascular Endothelial Growth Factor, DLA: Dalton's Lymphoma Ascites.
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